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Ni3H9Ru4

Alexandria ALEX

Alex-ID: agm006371237 · Space group: P1 (#1)

Basic Information

Formula
Ni3H9Ru4
Alex-ID
agm006371237
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.86
ų
Cell a
3.7680
Å
Cell b
4.6239
Å
Cell c
7.6416
Å
α angle
84.97
°
β angle
104.50
°
γ angle
113.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3H9Ru4
Ni
3.00 · 18.8%
H
9.00 · 56.3%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
0.1077
eV/atom
Corrected total energy
-81.8898
eV
Raw total energy
-81.8898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8103
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C9_48_spg1

Decomposition

Ni3H4 NiH4 Ru

Computed at

2024-02-25 06:23:25

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006371237).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006371237
data_agm006371237
_cell_length_a     3.76798
_cell_length_b     4.62395
_cell_length_c     7.64160
_cell_angle_alpha  84.96744
_cell_angle_beta   104.50471
_cell_angle_gamma  113.87121
_cell_volume       117.85550
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ni1 Ni 0.91125 0.02217 0.82970 1.00000
  Ni2 Ni 0.17850 0.79996 0.59075 1.00000
  Ni3 Ni 0.54826 0.41472 0.71604 1.00000
  H1 H 0.23519 0.31658 0.13911 1.00000
  H2 H 0.75706 0.93658 0.02722 1.00000
  H3 H 0.27124 0.85000 0.14667 1.00000
  H4 H 0.35601 0.23180 0.49267 1.00000
  H5 H 0.83739 0.98417 0.30580 1.00000
  H6 H 0.91656 0.55315 0.33887 1.00000
  H7 H 0.04926 0.40681 0.72683 1.00000
  H8 H 0.32115 0.96344 0.80311 1.00000
  H9 H 0.72591 0.53510 0.94564 1.00000
  Ru1 Ru 0.44876 0.60615 0.33762 1.00000
  Ru2 Ru 0.82735 0.19626 0.49474 1.00000
  Ru3 Ru 0.66767 0.22928 0.12943 1.00000
  Ru4 Ru 0.27465 0.62763 0.95442 1.00000
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